Acanthoic acid (C20H30O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@@H]3C2=CC[C@](C3)(C)C=C)(C)C(=O)O

InChI

InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,9,14,16H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14-,16-,18-,19-,20+/m0/s1

InChIKey

TVHDZSRRHQKNEZ-MGFONVBGSA-N

Compound name

(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.231856	174.4
[M+Na]+	325.213798	179.5
[M-H]-	301.217304	176.8
[M+NH4]+	320.258403	196.6
[M+K]+	341.187738	174.7
[M+H-H2O]+	285.221840	168.7
[M+HCOO]-	347.222781	184.1
[M+CH3COO]-	361.238431	205.1
[M+Na-2H]-	323.199246	176.6
[M]+	302.22403142	168.2
[M]-	302.22512858	168.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.231856

174.4

[M+Na]+

325.213798

179.5

[M-H]-

301.217304

176.8

[M+NH4]+

320.258403

196.6

[M+K]+

341.187738

174.7

[M+H-H2O]+

285.221840

168.7

[M+HCOO]-

347.222781

184.1

[M+CH3COO]-

361.238431

205.1

[M+Na-2H]-

323.199246

176.6

[M]+

302.22403142

168.2

[M]-

302.22512858

168.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acanthoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe